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MMsINC code: MMs01894694

Type: Ionized
Formula: C₁₇H₂₁N₄O₃+

SMILES:

O1CC[NH+](CC1)CCN1C=Nc2c([nH]c3c2cc(OC)cc3)C1=O

InChI:

InChI=1/C17H20N4O3/c1-23-12-2-3-14-13(10-12)15-16(19-14)17(22)21(11-18-15)5-4-20-6-8-24-9-7-20/h2-3,10-11,19H,4-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0155 kcal/mol

Physical Properties
Molecular Weight: 329.38 g/mol	logS: -2.63992	SlogP: 0.2072	Reactive groups: 0

Topological Properties
Globularity: 0.0334962	Sterimol/B1: 2.96976	Sterimol/B2: 3.27568	Sterimol/B3: 3.43084
Sterimol/B4: 5.1212	Sterimol/L: 19.1937

Surface and Volume Properties
Accessible surface: 575.837	Positive charged surface: 446.24	Negative charged surface: 124.971	Volume: 312.625
Hydrophobic surface: 432.716	Hydrophilic surface: 143.121

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01894693
IBS-ZINC04808216